4-[(2R)-oxolane-2-carbonyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 579606
• Molecular Formular: C19H20N2O4
• Molecular Mass: 340.3731
• Monoisotopic Mass: 340.14230713
• SMILES: N1(C(=O)[C@@H]2OCCC2)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1cccnc1)[C@H]1CCCO1
• InChI: InChI=1S/C19H20N2O4/c22-16-10-14(13-3-1-5-20-11-13)9-15-12-21(6-8-25-18(15)16)19(23)17-4-2-7-24-17/h1,3,5,9-11,17,22H,2,4,6-8,12H2/t17-/m1/s1
• InChIKey: WMFRRXFOSPCAMG-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2R)-oxolane-2-carbonyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-[(2R)-oxolane-2-carbonyl]-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-pyridin-3-yl-4-[(2R)-tetrahydrofuran-2-ylcarbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Polarizability: 36.825916 Å^3
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.601308
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3225558
• LogD (pH = 7.4): 1.3784413
• Log P: 1.3819605
• Molar Refractivity: 92.066 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 1
• Log P: 0.36
• LOG S: -1.99